2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid

C13H15NO4 — CID 83154447

IUPAC2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)C1CC1
InChIInChI=1S/C13H15NO4/c1-13(12(15)16,10-4-5-10)8-9-2-6-11(7-3-9)14(17)18/h2-3,6-7,10H,4-5,8H2,1H3,(H,15,16)
InChIKeyNMEINZGCCNLVDB-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.64
Rot. Bonds5

About 2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid

2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid (PubChem CID 83154447) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
PubChem CID83154447
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)C1CC1
InChIInChI=1S/C13H15NO4/c1-13(12(15)16,10-4-5-10)8-9-2-6-11(7-3-9)14(17)18/h2-3,6-7,10H,4-5,8H2,1H3,(H,15,16)
InChIKeyNMEINZGCCNLVDB-UHFFFAOYSA-N
XLogP2.64
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747091
3-(4-chloro-3-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 107883030
2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid
CID 150810967
4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid
CID 71403785
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180
2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
CID 23345638
1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825
cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate
CID 174498668
1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid
CID 66789486
2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
CID 62819150
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene
CID 63471669
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid (CID 83154447) is 2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid is CC(Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid?
The InChIKey is NMEINZGCCNLVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(12(15)16,10-4-5-10)8-9-2-6-11(7-3-9)14(17)18/h2-3,6-7,10H,4-5,8H2,1H3,(H,15,16).
What are the key properties of 2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid?
2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 83154447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).